Surviving the deluge of biosimulation data

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Abstract
New hardware, massively parallel and graphical processing unit‐based computers in particular, has boosted molecular simulations to levels that would be unthinkable just a decade ago. At the classical level, it is now possible to perform atomistic simulations with systems containing over 10 million atoms and to collect trajectories extending to the millisecond range. Such achievements are moving biosimulations into the mainstream of structural biology research, complementary to the experimental studies. The drawback of this impressive development is the management of data, especially at a time where the inherent value of data is becoming more apparent. In this review, we summarize the main characteristics of (bio)simulation data, how we can store them, how they can be reused for new, unexpected projects, and how they can be transformed to make them FAIR (findable, accessible, interoperable and reusable).This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Computer and Information Science > Databases and Expert Systems
Funding Information
  • Ministerio de Ciencia e Innovación (RTI2018‐096704‐B‐100)
  • Instituto de Salud Carlos III (ISCIII PT 17/0009/0007)
  • European Regional Development Fund
  • Horizon 2020 Framework Programme (676559, 823830 ERC PoC:812850)
  • Ministerio de Economía, Industria y Competitividad, Gobierno de España

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